CAS RN: 50371-52-3
2,2,2-TRICHLORO-1-(4,5-DIBROMO-1H-PYRROL-2-YL)-1-ETHANONE
- Product code: SSC-156868
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
50371-52-3 / 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone
Basic Information
CAS
50371-52-3
Multi CAS
No
Molecular Formula
C6H2BR2CL3NO
Molecular Weight
370.200000
Exact Mass
368.754820
InChI
InChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H
InChIKey
UPHLPKSZCXJTRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.81
TPSA
32.86
LogP / Solubility
WLOGP
4.09
MLOGP
3.62
XLogP3
4.3
Consensus LogP
4
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
